Atomistic Modeling on Structures of ultrathin copper nanotubes
Jeong Won Kang, Jae Jeong Seo, and Ho Jung Hwang
Computational Semiconductor Laboratory, KR
Keywords: Copper nanotube, Atomistic simulations, Molecular dynamics simulations
We have performed atomistic simulations for helical multi-shell (HMS) Cu nanowires and nanotubes. Our investigation on HMS Cu nanowires and nanotubes has revealed some physical properties that were not dealt in previous works that considered metal nanowires. As the diameter of HMS nanowires increased, their cohesive energy per atom decreased but their optimal lattice constants were almost constant. Shell-shell or core-shell interactions mainly affected on the lattice constant and the diameter of HMS nanowires or nanotubes. Our MD simulations showed that parts of ultrathin Cu nanotubes collapsed into the empty core at low temperature and this is main mechanism for the transformation from ultrathin nanotube to nanowire structures. This study showed that HMS Cu nanotubes can keep their own structures when the internal stress on HMS nanotubes are zero or toward the outside.
NSTI Nanotech 2003 Conference Technical Program Abstract